PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening.

ABSTRACT: As ultra-large-scale virtual screening becomes critical for early-stage drug discovery, highly efficient screening methods are gaining prominence. Deep-learning-based approaches which directly estimate binding affinities without binding conformation have attracted great attention as an alternative solution to molecular docking, but the generalization capability of existing methods in vast chemical space remains uncertain due to restricted training data. Here, we introduce PharmacoNet, the first deep-learning framework for pharmacophore modeling toward ultra-fast virtual screening. PharmacoNet offers fully automated protein-based pharmacophore modeling and evaluates the potency of ligands with a parameterized analytical scoring function, ensuring high generalization ability across unseen ta

SUBMITTER: Seo S 

PROVIDER: S-EPMC11575537 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature